ChemSpider 2D Image | isoscoparin 2''-O-[6-(E)-feruloylglucoside] | C38H40O19

isoscoparin 2''-O-[6-(E)-feruloylglucoside]

  • Molecular FormulaC38H40O19
  • Average mass800.713 Da
  • Monoisotopic mass800.216370 Da
  • ChemSpider ID10306154

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-β-D-glucopyranosyl}-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-4H-chromén-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]-β-D-glucopyranosyl}-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-2-O-[6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]-, (1S)- [ACD/Index Name]
isoscoparin 2''-O-[6-(E)-feruloylglucoside]
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}-D-glucitol
2''-(6-feruloylglucosyl)isoscoparin
2''-O-(6-feruloylglucosyl)isoscoparin
2''-O-[6-(E)-feruloylglucosyl]isoscoparin
97605-26-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.0 g/cm3
Boiling Point: 1104.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 170.1±0.0 kJ/mol
Flash Point: 340.5±0.0 °C
Index of Refraction: 1.736
Molar Refractivity: 189.8±0.0 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 60.56
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 301 Å2
Polarizability: 75.2±0.0 10-24cm3
Surface Tension: 108.1±0.0 dyne/cm
Molar Volume: 472.6±0.0 cm3

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